(2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 180903
• Molecular Formular: C17H30N2O5S
• Molecular Mass: 374.4955
• Monoisotopic Mass: 374.18754307
• SMILES: C(=O)(C1(NC(=O)OC(C)(C)C)CCCCC1)N[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)C1(CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H30N2O5S/c1-16(2,3)24-15(23)19-17(9-6-5-7-10-17)14(22)18-12(13(20)21)8-11-25-4/h12H,5-11H2,1-4H3,(H,18,22)(H,19,23)(H,20,21)/t12-/m1/s1
• InChIKey: OTYYNVTUJGDDBX-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-({1-[(tert-butoxycarbonyl)amino]cyclohexyl}formamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164236813
• PubChem CID: 7074706

CALCULATED PROPERTIES

• Acid pKa: 3.673528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6625702
• LogD (pH = 7.4): -0.8289966
• Log P: 2.486949
• Molar Refractivity: 96.3165 cm^3
• Polarizability: 38.07486 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds